chromium(3+);tris(methyl 6-(ethyliminomethyl)pyridine-3-carboxylate);tritetrafluoroborate

C30H36B3CrF12N6O6 — CID 139139000

IUPACchromium(3+);tris(methyl 6-(ethyliminomethyl)pyridine-3-carboxylate);tritetrafluoroborate
SMILESCC/N=C/c1ccc(C(=O)OC)cn1.CC/N=C/c1ccc(C(=O)OC)cn1.CC/N=C/c1ccc(C(=O)OC)cn1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Cr+3]
InChIInChI=1S/3C10H12N2O2.3BF4.Cr/c3*1-3-11-7-9-5-4-8(6-12-9)10(13)14-2;3*2-1(3,4)5;/h3*4-7H,3H2,1-2H3;;;;/q;;;3*-1;+3/b3*11-7+;;;;
InChIKeyXMZOUWBKXULWCX-JELSCLNYSA-N
MW889.06 g/mol
LogP7.82
Rot. Bonds9

About chromium(3+);tris(methyl 6-(ethyliminomethyl)pyridine-3-carboxylate);tritetrafluoroborate

chromium(3+);tris(methyl 6-(ethyliminomethyl)pyridine-3-carboxylate);tritetrafluoroborate (PubChem CID 139139000) has the molecular formula C30H36B3CrF12N6O6 and a molecular weight of 889.06 g/mol. Its IUPAC name is chromium(3+);tris(methyl 6-(ethyliminomethyl)pyridine-3-carboxylate);tritetrafluoroborate.

Molecular Properties

Compound Namechromium(3+);tris(methyl 6-(ethyliminomethyl)pyridine-3-carboxylate);tritetrafluoroborate
PubChem CID139139000
Molecular FormulaC30H36B3CrF12N6O6
Molecular Weight889.06 g/mol
Exact Mass889.22
IUPAC Namechromium(3+);tris(methyl 6-(ethyliminomethyl)pyridine-3-carboxylate);tritetrafluoroborate
SMILESCC/N=C/c1ccc(C(=O)OC)cn1.CC/N=C/c1ccc(C(=O)OC)cn1.CC/N=C/c1ccc(C(=O)OC)cn1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Cr+3]
InChIInChI=1S/3C10H12N2O2.3BF4.Cr/c3*1-3-11-7-9-5-4-8(6-12-9)10(13)14-2;3*2-1(3,4)5;/h3*4-7H,3H2,1-2H3;;;;/q;;;3*-1;+3/b3*11-7+;;;;
InChIKeyXMZOUWBKXULWCX-JELSCLNYSA-N
XLogP7.82
TPSA154.65 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.06
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Diethyl [2,2'-Bipyridine]-5,5'-dicarboxylate
CID 12227215
Dimethyl 2,2'-Bipyridine-5,5'-dicarboxylate
CID 12970938
Trimethyl 2,2':6',2''-Terpyridine-4,4',4''-tricarboxylate
CID 66776557
Manganese(2+);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;bis(trifluoromethanesulfonate)
CID 139138046
Iron(2+);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;bis(trifluoromethanesulfonate)
CID 139138047
methyl 5-[(E)-3,3,3-trifluoroprop-1-enyl]pyridine-3-carboxylate
CID 139183019
Trimethyl 6,6',6''(nitrilotris(methylene))trinicotinate
CID 11216273
ethyl 6-[(3R,5S)-3,5-bis(3-ethoxycarbonyl-4-pyridinyl)cyclohexyl]pyridine-3-carboxylate
CID 17759360
Methyl 6-[2-[bis[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate
CID 102358979
[6-(Trifluoromethyl)pyridin-3-yl]methyl 6-(trifluoromethyl)pyridine-3-carboxylate
CID 91810174
3-S,5-S-dimethyl 2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3,5-dicarbothioate;methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate;pyridine
CID 87709325
3-(Dimethylamino)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-en-1-one;ethyl 2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
CID 87718401

Frequently Asked Questions

What is the IUPAC name of chromium(3+);tris(methyl 6-(ethyliminomethyl)pyridine-3-carboxylate);tritetrafluoroborate?
The IUPAC name of chromium(3+);tris(methyl 6-(ethyliminomethyl)pyridine-3-carboxylate);tritetrafluoroborate (CID 139139000) is chromium(3+);tris(methyl 6-(ethyliminomethyl)pyridine-3-carboxylate);tritetrafluoroborate.
What is the SMILES notation for chromium(3+);tris(methyl 6-(ethyliminomethyl)pyridine-3-carboxylate);tritetrafluoroborate?
The canonical SMILES for chromium(3+);tris(methyl 6-(ethyliminomethyl)pyridine-3-carboxylate);tritetrafluoroborate is CC/N=C/c1ccc(C(=O)OC)cn1.CC/N=C/c1ccc(C(=O)OC)cn1.CC/N=C/c1ccc(C(=O)OC)cn1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Cr+3].
What is the InChIKey of chromium(3+);tris(methyl 6-(ethyliminomethyl)pyridine-3-carboxylate);tritetrafluoroborate?
The InChIKey is XMZOUWBKXULWCX-JELSCLNYSA-N. The full InChI is InChI=1S/3C10H12N2O2.3BF4.Cr/c3*1-3-11-7-9-5-4-8(6-12-9)10(13)14-2;3*2-1(3,4)5;/h3*4-7H,3H2,1-2H3;;;;/q;;;3*-1;+3/b3*11-7+;;;;.
What are the key properties of chromium(3+);tris(methyl 6-(ethyliminomethyl)pyridine-3-carboxylate);tritetrafluoroborate?
chromium(3+);tris(methyl 6-(ethyliminomethyl)pyridine-3-carboxylate);tritetrafluoroborate has a molecular weight of 889.06 g/mol, XLogP of 7.82, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for chromium(3+);tris(methyl 6-(ethyliminomethyl)pyridine-3-carboxylate);tritetrafluoroborate is sourced from PubChem (CID 139139000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).